2019_Full_Program ONLINE

Colloquium V, August 9, 2019 The Smalley-Curl Institute Annual Summer Research Colloquium Sponsors th ii Event Catered by: iii 8:00 – 8:45 AM Breakfast, Sign-in and Registration (Martel Hall) 8:45 – 9:00 AM Welcome Remarks (McMurtry Auditorium) – Dr Alberto Pimpinelli, Executive Director, Smalley-Curl Institute, and Organizing Committee Chair Oral Session (McMurtry Auditorium) Session Chair: Alena Klindziuk Abstract Page Presentation Schedule 9:00 - 9:15 AM O-1.1 – Lin Yuan, “Photocatalytic Hydrogenation of Monolayer Graphene Using Pd Nanocones” (co-authors C Zhang, X Zhang, M Lou, F Ye, C R Jacobson, P M Ajayan, P Nordlander, and N J Halas) 9:15 – 9:30 AM O-1.2— Behnaz Ostovar, “Exploring Size Dependency of Hot Carrier Emission through Interband and Intraband Transitions in Gold Nanorods” (co-authors Y Cai, L.J Tauzin, A Ahmadivand, R Zhang, P Nordlander, and S Link) 9:30 – 9:45 AM O-1.3 – Nicholas Moringo, “A mechanistic examination of salting out in proteinpolymer membrane interactions” (co-authors L.D.C Bishop, H Shen, A Misiura, N.C Carrejo, R Baiyasi, W Wang, F Ye, J.T Robinson, C.F Landes) 9:45 – 10:00 AM O-1.4—Takuma Makihara, “Probing Coherent Terahertz Magnons in YFeO3 in High Magnetic Fields for Ultrafast Antiferromagnetic Spintronics” (co-authors G.T Noe II, X Li, K Hayashida, N.M Peraca, K Tian, H Nojiri, and J Kono) 10:00 – 10:15 AM O-1.5 – Anastasiia Misiura, “Convergence of ensemble and single-molecule techniques to understand protein liquid chromatography” (co-authors H Shen, C Dutta, N.A Moringo, L.D.C Bishop, and C.F Landes) 10:15 AM BREAK Oral Session (McMurtry Auditorium) Session Chair: Jaime Moya 10:30 – 10:45 AM O-2.1 – Tania Lopez Silva, “Chemical functionality of Multidomain Peptide Hydrogels governs early host immune responses” (co-authors D.G Leach, A Azares, I Li, D.G Woodside, J.D Hartgerink) 10:45 – 11:00 AM O-2.2 – Yilin Li, “A copolymer strategy to improve the performance of lithium-ion batteries using polymeric cathodes” (co-authors S Park and R Verduzco) 11:00 – 11:15 AM O-2.3 – Anthony Giljum, “Compressive Microscopy Foveation with the STOne Transform” (co-authors W Liu and K Kelly) 11:15 – 11:30 AM O-2.4 – Steven Demers, “Investigating Cholesterol Orientation in Lipid Bilayer by Raman Spectroscopy” (co-authors M Simeral, A Zhang, H Hughes, and J Hafner) 11:30 – 11:45 AM O-2.5 – Alena Klindziuk, “Theoretical Investigation of Transcriptional Bursting: a Multi-State Approach” (co-author A Kolomeisky) 12:00 – 1:45 PM Lunch and Afternoon Poster Sessions (Martel Hall) Undergraduate Students (UG) RSTEM NANO Research Experience for Undergraduates (NANO) RSTEM NEWT Research Experience for Undergraduates/Teachers (NEWT) Oral Session (McMurtry Auditorium) Session Chair: Melia Bonomo 15 18 2:00-2:15 PM 22 O-3.1 – Xiaoyu Lu, “Engineering mind-reading biosensors: High-throughput development of voltage indicators for in vivo neuroimaging” (co-authors H.Z Liu, E.Y Gou, A.S Guan, J Reimer, A.S Tolias, and F St-Pierre) 2:15-2:30 PM O-3.2 – Weijian Li, “Optical modulation of optical properties of 1T-TaS2 at low intensity” (co-authors G.V Naik) 2:30-2:45 PM O-3.3 –Miranda Gallagher, “In situ detection of plasmonic nanoparticle transformation 22 during catalysis on the single particle level” (co-authors S.S.E Collins, A Al-Zubeidi, J Zepeda O, S Link, and C.F Landes) 2:45-3:00 PM O-3.4 – Laura Flagg, “Hot Start Formation Implied by Detection of CO in CI Tau b” (co-authors C Johns-Krull, L Nofi, J Llama, L Prato, K Sullivan, D.T Jaffe, G.N Mace) 23 3:00-3:15 PM O-3.5 – Pratiksha Dongare, “Resonant Heat Transfer for Solar Thermal Desalination” (co-authors A Alabastri, O Neumann, J Metz, I Adebiyi, P Nordlander, and N.J Halas) 23 3:15-3:30 PM BREAK 22 Oral Session (McMurtry Auditorium) Session Chair: Alena Klindziuk 3:30-3:45 PM O-4.1 – Anna Crumbley, “Methane Bioreforming for the Production of Ammonia: A Microbial Consortia 'Bio Haber-Bosch'” (co-authors S Garg, J.M Clomburg, J.L Pan, and R Gonzalez) 3:45-4:00 PM O-4.2 – Benjamin Clark, “Aluminum Nanocubes have Sharp Corners” (co-authors C.R 25 Jacobson, M Lou, D Renard, G Wu, L Bursi, A.S Ali, D.F Swearer, A Tsai, P Nordlander, and N.J Halas) 4:00-4:15 PM O-4.3 – Danyel Eduardo Cavazos Cavazos, “Measurement of 3-body losses in a quasi- 26 1D 6Li gas near a p-wave Feshbach resonance” (co-authors Y Chang, R Senaratne, and R.G Hulet) 4:15-4:30 PM O-4.4 – Melia Bonomo, “Modularity and Flexibility Quantify Unique Perceptions of Music and Speech in the Human Brain” (co-authors C Karmonik, A.K Brandt, J.T Frazier) 26 4:30-4:45 PM O-4.5 – Minghe Lou, “Quantifying Gas Phase Molecular Constituents Using Frequency-modulated Rotational Spectroscopy” (co-authors D.F Swearer, S Gottheim, D.J Phillips, J.G Simmons Jr., N.J Halas, and H.O Everitt) 27 25 Graduate Student and Postdoctoral Researcher Poster Sessions and Reception (Martel Hall) 4:45 – 5:30 PM Graduate Student and Postdoctoral Researcher Poster Session A (GP-A) Judging 28 5:30 – 6:15 PM Graduate Student and Postdoctoral Researcher Poster Session B (GP-B) Judging 35 6:30 PM Awards Ceremony (McMurtry Auditorium) Abstracts, Oral Session 1: 9:00 am – 10:30 am O-1.1 – Photocatalytic Hydrogenation of Monolayer Graphene Using Pd Nanocones Lin Yuan1, 5, Chao Zhang2, 5, Xiang Zhang3, Minhan Lou2, 5, Fan Ye2, Christian R Jacobson1,5, Pulickel M Ajayan3, Peter Nordlander4, and Naomi J Halas1,2,4,5 Department of Chemistry, Rice University, Houston, Texas 77005, United States Department of Electrical and Computer Engineering, Rice University, Houston, Texas 77005, United States Department of Materials Science and NanoEngineering, Rice University, Houston, Texas 77005, United States Department of Physics＆Astronomy, Rice University, Houston, Texas 77005, United States Laboratory for Nanophotonics, Rice University, Houston, Texas 77005, United States The interaction between light and metallic nanoparticles can drive chemical reactions on the surfaces of catalysts, a process known as plasmonic photocatalysis Nanoparticles with sharp tips, nanocones for example, are able to localize the electromagnetic field on their sharp feature (tip of nanocone) Here, we show that a combination of spontaneous H2 dissociation and hot electron-induced hydrogen desorption from tilted palladium nanocones results in the local hydrogenation of monolayer graphene on top of the nanocones This is, to our knowledge, the first use of plasmonic photocatalysts to functionalize an adjacent material The photocatalyzed hydrogenation process transforms monolayer graphene into a semiconductor with a tunable band structure The conversion can be detected by visible fluorescence of the hydrogenated regions and Raman spectroscopic analysis These results may lead to new approaches for local, light-driven functionalization of graphene and other two-dimensional materials, as well as precise patterning of functional 2D devices O-1.2 – Exploring Size Dependency of Hot Carrier Emission through Interband and Intraband Transitions in Gold Nanorods Behnaz Ostovar,1 Yi-Yu Cai,2 Lawrence J Tauzin,2 Arash Ahmadivand,3Runmin Zhang,3Peter Nordlander,1,3 and Stephan Link1,2 Department of Electrical and Computer Engineering, Rice University, Houston, TX, USA Department of Chemistry, Rice University, Houston, TX, USA Department of Physics and Astronomy, Rice University, Houston, TX, USA Light emission from plasmonic nanoparticles has been a matter of focus in recent research because of its possible applications in characterizing hot carriers for selective photocatalysis and photocurrent generation Inter- and intra-band transitions in gold nanoparticles can generate hot holes and hot electrons, with different efficiency depending on the size of the nanostructure In this work we quantify the size dependent contribution of interband and intraband transitions to the emission of light from gold nanorods We use correlated single particle emission and scattering spectra of 120 gold nanorods to calculate their quantum yield and Purcell enhancement factor We find that in 20-30 nm wide gold nanorods 60-70% of the emission comes from intraband transitions The efficiency of hot carrier generation through intraband transitions rapidly decreases as the size of the gold nanorods increases to the point that interband transitions become the dominant component Electromagnetic simulations of the electric field of gold nanorods indicate 2.3 times stronger electric field confinement in smaller gold nanorods providing the necessary momentum mismatch to excite electrons through intraband transitions, in agreement with our experimental observations O-1.3 – A mechanistic examination of salting out in protein-polymer membrane interactions Nicholas A Moringo1, Logan D.C Bishop1, Hao Shen4, Anastasiia Misiura1, Nicole C Carrejo1, Rashad Baiyasi2, Wenxiao Wang2, Fan Ye2, Jacob T Robinson2, 3, Christy F Landes1, Department of Chemistry, Rice University, Houston, Texas, USA Department of Electrical and Computer Engineering, Rice University, Houston, Texas, USA Department of Bioengineering, Rice University, Houston, Texas, USA Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44244, USA Developing a mechanistic understanding of protein dynamics and conformational changes at polymer interfaces is critical for a range of processes including industrial protein separations Salting out is one example of a procedure that is ubiquitous in protein separations yet is optimized empirically because there is no mechanistic description of the underlying interactions that would allow predictive modeling Here, we investigate peak narrowing in a model transferrin-nylon system under salting out conditions using a combination of single-molecule tracking and ensemble separations Distinct surface transport modes and protein conformational changes at the nylon interface are quantified as a function of salt concentration Single-molecule kinetics relate macroscale improvements in chromatographic peak broadening with microscale distributions of surface interaction mechanisms such as continuous time random walks and simple adsorption-desorption Monte Carlo simulations underpinned by the stochastic theory of chromatography are performed using kinetic data extracted from single-molecule observations Simulations agree with experiment, revealing a decrease in peak broadening as the salt concentration increases The results suggest that chemical modifications to membranes that intrinsically decrease the probability of surface random walks could reduce peak broadening in full scale protein separations More broadly, this work represents a proof-of-concept for combining single-molecule experiments and a mechanistic theory to improve costly and time-consuming empirical methods of optimization O-1.4 – Probing Coherent Terahertz Magnons in YFeO3 in High Magnetic Fields for Ultrafast Antiferromagnetic Spintronics Takuma Makihara,1 G Timothy Noe II,2 Xinwei Li,2 Kenji Hayashida,2 Nicolas Marquez Peraca,1 Kevin Tian,1 Hiroyuki Nojiri,3 and Junichiro Kono1,2,4 Department of Physics and Astronomy, Rice University, Houston, Texas, USA Department of Electrical and Computer Engineering, Rice University, Houston, Texas, USA Institute for Materials Research, Tohoku University, Sendai, Japan Department of Materials Science and NanoEngineering, Rice University, Houston, Texas, USA There is currently much interest in probing and controlling spin states and dynamics in antiferromagnets (AFMs) for ultrafast information processing Unlike ferromagnets, for which the speed of spin dynamics is limited to the GHz range, exchange-enhanced spin dynamics in AFMs can be as fast as 10 THz with ultralow power dissipation Here we study rare-earth orthoferrites, a class of AFMs that exhibit quantum coherent oscillations due to collective spin waves, or magnons, with long coherence times even at room temperature Due to their canted antiferromagnetic structure, these magnons can be excited by the magnetic-dipolar interaction between the electron spins and the magnetic field component of a THz electromagnetic pulse We utilize a unique THz time-domain spectroscopy system combined with a 30-T tabletop pulsed magnet, which allows us to characterize magnons in orthoferrites in the time domain Depending on the orientation of the orthoferrite with respect to the polarization of the THz pulse, different magnon modes can be individually excited, or, alternatively, multiple modes can be excited simultaneously and mode-coupling phenomena can be studied Specifically, we use YFeO3 to characterize coupling between the quasi-ferromagnetic and quasiantiferromagnetic magnon modes We successfully excited and characterized these magnon modes and observed resonant coupling in magnetic fields up to 30 T The resonant mode coupling resulted in an avoided-crossing behavior as a function of magnetic field with a splitting comparable to the resonance frequency, putting the system in the ultrastrong coupling regime, where new phenomena are predicted to occur, including the Dicke superradiant phase transition O-1.5 – Convergence of ensemble and single-molecule techniques to understand protein liquid chromatography Anastasiia Misiura,1 Hao Shen,2 Chayan Dutta,1 Nicholas A Moringo,1 Logan D.C Bishop,1 Christy F Landes1,3 Department of Chemistry, Rice University, Houston, Texas,, United States Department of Chemistry, Kent State University, Kent, Ohio, United States Department of Electrical and Computer Engineering, Rice University, Houston, Texas, United States Optimization of protein separation and purification is an empirical process that lacks predictability and is known to be the bottleneck in downstream processing of protein-based drugs One of the most widely used methods of protein purification and separation is chromatography However, there is still no detailed molecular-scale picture of protein dynamics during chromatographic separation The lack of a predictive chromatographic theory is rooted in the absence of an in-depth understanding of interactions occurring inside a chromatographic column To advance the understanding of underlying phenomena responsible for successful chromatographic separation of proteins, a microscopic, single-molecule picture of the elution process is necessary The macroscopic picture of chromatography is dictated by processes at the singlemolecule level However, ensemble methods inherently average underlying heterogeneity and, therefore, are not able to yield a full understanding of chromatography on a microscopic level This work focuses on ion-exchange chromatography (IEX) which separates proteins based on their net surface charge By using both ensemble and single-molecule techniques we want to develop a mechanistic understanding of IEX We use Circular Dichroism (CD) to show that negatively charged ligands in cation exchange column cause surface-induced unfolding of the proteins Using 3D single-molecule fluorescence microscopy we observe increased linear velocities of protein molecules at increased ionic strengths From our chromatographic profiles, single-molecule results and CD spectra we conclude that lower salt concentrations of a mobile phase lead to stronger surface-induced protein unfolding and lower linear velocity of the protein molecules inside chromatographic column This work allows us to resolve the details of protein dynamics inside chromatographic column, providing a molecular-scale picture of protein chromatography Abstracts, Oral Session 2: 10:45 am – 12:00 pm O-2.1 – Chemical functionality of Multidomain Peptide Hydrogels governs early host immune responses Tania L Lopez-Silva1, David G Leach1, Alon Azares3, I-Che Li1, Darren G Woodside3, Jeffrey D Hartgerink1,2 Department of Chemistry, Rice University Department of Bioengineering, Rice University Department of Molecular Cardiology, Texas Heart Institute Multidomain Peptide (MDP) hydrogels are nanofibrous materials with potential use in medical and tissue regeneration applications The design of these materials offers high versatility and allows for the incorporation of diverse chemical functionalities into the scaffold However, the host response to biomaterials is highly affected by stiffness, size, shape, and chemistry of the materials Therefore, we evaluated how the peptide sequence design affects the early inflammatory host response to MDP hydrogels displaying various chemical functionalities The characterization of the immune and inflammatory responses to MDPs was performed using a dorsal subcutaneous injection model A gross evaluation was achieved by histological analysis, which revealed different degree of cellular infiltration within the implants, as well as blood vessel formation, remodeling rate, and collagen deposition Further analysis of the cellular infiltrate to each MDP by immunophenotyping in flow cytometry showed different and dynamic cell profiles depending on the chemical functional groups present in the MDP nanofibers This understanding of the immune response to MDP biomaterials improves our ability to design effective materials for specific applications O-2.2 – A copolymer strategy to improve the performance of lithium-ion batteries using polymeric cathodes Yilin Li1, Sohee Park2, Rafael Verduzco1 Department of Chemical and Biomolecular Engineering, Rice University, Houston, TX 77005 Houston Community College, Houston, TX 77004 The research on lithium-ion batteries (LIBs) advanced significantly in the past decades One of the important aspects in the research of LIBs is searching for materials to impart the characteristics of ultrafast-charging and long-term stability to LIBs Recently, a lot of attention has been paid to semiconducting redox polymers as cathode materials for LIBs because they have proven efficient in transport electrons and lithium-ion (Li+) storage for their rigid conjugated backbones and redox active structures Moreover, most semiconducting polymers are solution processable This research aims to solve a practical problem in the use of semiconducting redox polymers as cathode materials, which is the low Li + diffusivity possibly due to the soluble alkyl chains in the polymer structure A copolymer strategy is introduced to achieve both high electrical conductivity and high ionic conductivity in LIBs through the combination of semiconducting redox polymers with soluble alkyl chains and those with Li+ transportable polyethylene glycol (peg) chains This research opens a new avenue in achieving LIBs possessing characteristics of ultrafast charging in a time scale of seconds and long-term stability with thousands of charging-discharging cycles O-2.3 – Compressive Microscopy Foveation with the STOne Transform Anthony Giljum, 1,2 Weidi Liu, 1,2 Kevin Kelly1,2 Electrical and Computer Engineering, Rice University, Houston, TX, USA Applied Physics, Rice University, Houston, TX, USA Compressive imaging offers the potential to greatly speed up the data-acquisition process for characterizing nanomaterials in various hyperspectral optical microscopies when compared with traditional raster or pushbroom techniques However, one of the primary limitations of compressive imaging is the long reconstruction time, especially as the dimensions of the hyperspectral datacube become large Here we demonstrate a method of decreasing the reconstruction time by foveating over a spatial region of interest determined after the measurements have been acquired anywhere in the field of view We also present an improved method of computing full-resolution L2-previews that give a higher SSIM relative to a ground truth image than the previous approach Lastly, we show how our foveation method can be used to parallelize the reconstruction computation to more quickly recover the full-resolution image Quantitative results are given for both simulated and experimental data, and for grayscale, hyperspectral, and hyperspectral-video data O-2.4 – Investigating Cholesterol Orientation in Lipid Bilayer by Raman Spectroscopy Steven Demers,1 Mathieu Simeral,1 Aobo Zhang,1 Hannah Hughes,1 and Jason Hafner1,2 1Department of Physics, Rice University, Houston, TX Department of Chemistry, Rice University, Houston, TX Gold nanostructures focus light to a molecular length scale at their surface, creating the possibility to determine molecular structures The high optical intensity leads to surface enhanced Raman scattering (SERS) from nearby molecules SERS spectra contain information on molecular position and orientation relative to the surface but are difficult to interpret quantitatively Here we describe a ratiometric analysis that combines SERS and unenhanced Raman spectra with theoretical calculations of the optical field and molecular polarizability This method can determine specific interfacial structure under ambient conditions, with microscopic quantities of material, and without molecular labels Previous investigations found that phospholipid bilayers are normal to gold nanorods’ surface when they encapsulate the nanorods While the exact quantity varies by cell type, cholesterol is the next most abundant molecule in cellular membranes behind phospholipids From molecular dynamics studies, not only cholesterol molecules interact with the lipid headgroup but also forms pairs and interdigitate within the tail region of the phospholipid bilayer The results of our structural analysis applied to cholesterol in phospholipid membranes will be presented Of particular interest is the difference in structure with different quantities of cholesterol, and subtle structural differences among different sterols Upcoming investigations include examining different anti-inflammatory drugs and different extracellular vesicles O-2.5 – Theoretical Investigation of Transcriptional Bursting: a Multi-State Approach Alena Klindziuk1,2 and Anatoly Kolomeisky1,2,3 Department of Chemistry, Rice University, Houston, TX 77005 Applied Physics Graduate Program, Rice University, Houston, TX 77005 Department of Chemical and Biomolecular Enegineering, Rice University, Houston, TX 77005 Variability in gene expression causes genetically identical cells to exhibit different phenotypes One probable cause of this variability is transcriptional bursting, where the synthesis of RNA molecules randomly alternates with periods of silence in the transfer of genetic information Yet, the molecular mechanisms behind this variability remain unclear Experiments indicate that multiple biochemical states might be involved in the production of RNA molecules Stimulated by these observations, we developed a theoretical framework to investigate the mechanisms of transcriptional bursting It is based on a multi-state stochastic approach that provides a full quantitative description of the dynamic properties in the system We found that the degree of stochastic fluctuations during transcription directly correlates with the number of biochemical states This explains experimentally observed variability and fluctuations in the quantities of the produced RNA molecules The procedure to estimate the number of relevant biochemical states participating in the transcription is outlined and applied for analysis of experimental results We also developed a general dynamic phase diagram for the transcription process The presented theoretical method clarifies physical-chemical aspects of the transcriptional bursting and presents a minimal chemical-kinetic description of the process cryopreservation, and biomaterials such as multi-domain peptides (MDPs) can be useful for this application O5(SL)6O5, a hydroxyproline-based MDP developed by Tania Lopez-Silva, has been reported to preserve cell viability without promoting proliferation The present study aims to further investigate the ability of O5(SL)6O5 to preserve different cell types by inducing quiescence, as well as test the biocompatibility of the peptide as a scaffold for encapsulation of MSCs Murine fibroblasts (NIH-3T3 cells) or MSCs were encapsulated in MDP hydrogels using 1% of the peptide in a 50:50 sucrose/HBSS solution Live/dead staining and actin staining were performed to determine cell viability and morphology of the cytoskeleton, considering timepoints between day three and day fourteen for O5(SL)6O5 and other MDPs Positively charged MDPs, as well as those with RGDS mimic attached, promoted cell adhesion and proliferation, whereas negatively charged MDPs and O5(SL)6O5 promoted a rounded morphology with low proliferation GPA-04 – Faster Compressive Hyperspectral Video Microscopy Weidi Liu,1,2 Anthony Giljum1,2 and Kevin F Kelly1,2 Department of Electrical and Computer Engineering, Rice University, Houston, TX 77005 Applied Physics Graduate Program, Rice University, Houston, TX 77005 Compressive imaging is a technology based on the inherent redundancy in most natural scenes Though compressive imaging is faster in acquisition, the iterative L1 signal reconstruction required adds a computational burden For example, in compressive hyperspectral video for sum-frequency generation (SFG) microscopy, the computational cost becomes higher due to the increased dimensionality of the reconstructed spectral bands in the datacube The Sum-To-One (STOne) transform is a sensing matrix previously designed specifically for compressive video which we now apply to compressive SFG In addition, by using the multi-resolution properties of the STOne transform, we can reconstruct a foveated image significantly faster relative to the full resolution image reconstruction By exploiting parallel computing, this method can also be extended to full resolution image reconstruction as a collection of foveated regions stitched together When we used this method on hyperspectral video measurements, the experimental data showed a reduction in reconstruction time while essentially preserving reconstruction quality GPA-05 – Observation of trochoidal dichroism Lauren A McCarthy,1 Kyle W Smith,1 Ali Hosseini Jebeli,2 Xiang Lan,1 Luca Bursi,3 Wei-Shun Chang,1 Peter Nordlander,2,3 Stephan Link1,2 Department of Chemistry, Rice University, Houston, TX, USA Department of Electrical and Computer Engineering, Rice University, Houston, TX, USA Department of Physics and Astronomy, Rice University, Houston, TX, USA Matter’s sensitivity to light polarization is classically characterized by linear and circular dichroism Nanophotonics now provides the tools to strongly confine and focus light on the nanoscale, such as the evanescent nearfields surrounding waveguides in photonic circuits However, matter’s inherent sensitivity to the full range of polarization states that can be found in evanescent waves has not been explored, leaving an opening for observing novel light-matter interactions Trochoidal, or cartwheeling, field motion is relatively unexplored and can be found in intereference fields, tightly focused gaussian beams, and evanescent waves produced via total internal reflection Unlike the helical field motion of circular polarization, trochoidal polarization consists of rotational motion confined to a plane We develop the trochoidal analog of the Born-Kuhn model for understanding circular dichroism, where a key distinction is the planar confinement This system is experimentally realized via a coupled pair of plasmonic dipole scatterers We find that the plasmon mode hybridization between the pair depends on the rotational direction of the trochoidal excitation field This observation constitutes a novel geometric basis for dichroism that fundamentally differs from circular dichroism, which we name trochoidal dichroism Future applications of trochoidal dichroism could involve radiative reporting of near-field polarization phenomena and interfacial molecular geometry, accessing previously unseen information due to this unique polarization 29 GPA-06 – Thermal Focusing at the Nanoscale Jordin Metz1,2,3, Pratiksha Dongare2,3,4,5, Jian Yang2,3,4, Yage Zhao2,3,4, Alessandro Alabastri2,3,4, Peter Nordlander2,3,4,6, and Naomi Halas1,2,3,4,6 Department of Chemistry, Rice University, Houston, TX, USA Laboratory for Nanophotonics, Rice University, Houston, TX, USA Nanosystems Engineering Research Center for Nanotechnology-Enabled Water Treatment (NEWT), Rice University, Houston, TX, USA Department of Electrical and Computer Engineering, Rice University, Houston, TX, USA Applied Physics Graduate Program, Rice University, Houston, TX, USA Department of Physics and Astronomy, Rice University, Houston, TX, USA Water treatment technologies have increasingly been incorporating nanotechnology to increase efficiency and reduce wasted resources Plasmonic nanomaterials are particularly attractive for this purpose, due to their strong light-matter interactions that can create localized photothermal heating The local temperature increase can vaporize water without the need to boil the bulk solution This project aims to utilize light interaction with an array of nanostructures to generate large localized temperatures, which can be used for both high temperature chemical reactions and solar steam generation (as an alternative desalination method) This work utilizes antenna-reactor nanostructures for photothermal heating The antenna nanostructure captures incident light and focuses it on the nearby reactor, causing it to heat up The system presented in this work uses gold bowtie antennas with a gold nanorod reactor The bowtie antenna, which looks like two triangles facing each other with a nanoscale gap in between, scatters the radiation and generates a large electric field in the nano-gap This effectively amplifies the intensity of the incident laser by over an order of magnitude The nanorod is placed in this gap, sitting in the hotspot of the near-field enhancement generated by the antenna, and heating hundreds of degrees, according to theoretical simulations The antennas are connected to the underlying conducting substrate to remove their heat, whereas the nanorod is thermally insulated to maintain the generated high temperatures The structures were fabricated using electron-beam lithography and experimental results show the gold nanorod melting to a nanosphere, while the bowtie antennas retain their shape GPA-07 – Cisplatin Encapsulated within Gadonanotubes as a New Advanced Theranostic Agent Against Cancer Saghar Mowlazadeh-Haghighi1, Lon J Wilson1, Sakineh E Moghaddam1, Nicholas G Zaibaq1, Xiaohong Wang2, Afis Ajala3, Raja Muthupillai3, James T Willerson2, Emerson C Perin2, Maria da Graỗa Cabreira-Hansen2 Department of Chemistry, Rice University Stem Cell Center, Texas Heart Institute at Baylor St Luke's Medical Center Department of Radiology, Baylor St Luke's Medical Center Due to their interesting inherent magnetic, optical, and electrical properties, there are many reasons for employing carbon nanotubes (CNTs) for theranostic applications in medicine Herein, we report the preparation, characterization, and in vitro testing of a new CNT-based theranostic agent having cisplatin (cis-diamminedichloroplatinum(II), CDDP) encapsulated within the advanced MRI contrast agent known as Gadonanotubes (GNTs) for the treatment of two different breast cancer cell lines (MCF-7 and MDA-MB-231) The new agent, abbreviated as CDDP@GNTs, has been shown to have increased therapeutic efficacy comparing to CDDP@CNTs Complete characterization of the CDDP@GNTs has been accomplished using high-resolution transmission electron microscopy (HRTEM), scanning electron microscopy equipped with energy dispersive spectroscopy (EDS), inductively-coupled optical emission spectrometry (ICP-OES) Furthermore, the anticancer activity of the CDDP@GNTs has been evaluated against MCF-7 and MDA-MB-231 and showed to have significantly enhanced cytotoxicity over free CDDP after 48 h The T1-weighted MRI of CDDP@GNTs (115 mM−1 s−1 per Gd3+ ion at 1.5 T/RT) did not show any loss of MRI efficacy compared to reported values for the GNTs alone (90-160 mM−1 s−1) In summary, CDDP@GNTs has considerable potential as new advanced theranostic agent against cancer 30 GPA-08 – Magnetic anisotropy in RRh3Si7 single crystals (R = Gd-Yb) Long Qian,1 Emilia Morosan1 Department of Chemistry, Rice University, Houston, Texas, USA The highly localized f-electrons in the lanthanide metals give rise to very interesting properties such as Kondo effect and RKKY effect Among numerous rare earth compounds, RRh3Si7 (Gd-Yb) attracts extensive attention due to its unique magnetic properties Like other rare earth compounds, the ionic radius of the rare earth element decreased with increasing atomic mass due to lanthanide contraction However, the magnetic ordering temperature has no trend and no theory can explain the phenomenon yet The objective of this work is to analyze the magnetic and the electronic properties through magnetization, heat capacity as well as the electric resistivity measurements of RRh3Si7 (R = Gd-Lu) compounds We find competition between different energy scales including magnetic interactions, crystal electric field effect or Kondo energy GPA-09 – Exploring relative charge and energy transfer efficiencies to tune and predict chemical reactivity of hybrid plasmonic/organic semiconductor nanomaterials Emily Searles,1 Sean Collins,1 Stephan Link1,2 and Christy F Landes1,2 Department of Chemistry, Rice University, Houston, Texas 77005, United States Department of Electrical and Computer Engineering, Rice University, Houston, Texas 77005, United States Recently, our research group has developed an electrochemical deposition method to fabricate hybrid plasmonic/organic semiconductor nanoelectrodes Single particle spectroscopy was used to characterize the energy transfer efficiencies of the hybrid structures by recording the surface plasmon resonance energy linewidth change during in situ polymerization While this preliminary data provides information about the mechanism of energy transfer, it does not establish how metalsemiconductor combinations with differing donor-acceptor absorption overlap and electronic band alignments impact charge and energy transfer efficiencies A strategy to predict and tune internal energy conversion ratios in hybrid plasmonic-semiconducting nanostructures to subsequently drive photochemical and electrochemical reactions has yet to be proposed In this work, we complement results from single particle measurements with ensemble measurements to determine the factors governing each mechanism Specifically, we quantify how different ratios of energy and charge transfer impact photoreaction dynamics in a series of different gold nanoparticle/conductive organometallic polymer heterostructures GPA-10 – Generating Vacuum Ultraviolet Light at 185 nm via Third Harmonic Generation in a Titanium Dioxide Metasurface Michael Semmlinger,1,2,3 Ming Zhang,2,3,4 Ming Lun Tseng,4,5 Tzu-Ting Huang,4,5 Jian Yang,2,3,4 Din Ping Tsai,5,6 Peter Nordlander,1,2,3,4 and Naomi J Halas1,2,3,4,7 Department of Electrical and Computer Engineering, Rice University, Houston, Texas 77005, United States Laboratory for Nanophotonics, Rice University, Houston, Texas 77005, United States Applied Physics Graduate Program, Rice University, Houston, Texas 77005, United States Department of Physics and Astronomy, Rice University, Houston, Texas 77005, United States Research Center for Applied Sciences, Academia Sinica, Taipei 115, Taiwan Department of Physics, National Taiwan University, Taipei 10617, Taiwan Department of Chemistry, Rice University, Houston, Texas 77005, United States All-dielectric metasurfaces have recently been shown to provide an excellent platform for harmonic generation due to their low-loss nature and ability to strongly confine visible or near IR light within their nanoresonators In this work, we present a metasurface consisting of titanium dioxide (TiO2) nanostructures for third harmonic generation It was designed to enhance the generation of light at the third harmonic frequency of an ultrafast laser by providing electric field 31 enhancement at the fundamental laser wavelength To this, the geometric design parameters were tailored to achieve a photonic resonance around the pump wavelength of 555 nm In this way, VUV light at a wavelength of 185 nm was generated In particular, the metasurface showed an enhancement factor of around 180 compared to an unpatterend TiO2 thin film of the same thickness This enhancement is evidence of strong electric field enhancement within the nanostructures A detailed mode analysis revealed that the origin of this is due the presence of an anapole resonance in the vicinity of the pump wavelength GPA-11 – A quantum algorithm to count weighted ground states of classical spin Hamiltonians Bhuvanesh Sundar,1,2 Roger Paredes,3 David Damanik,4 Leonardo Duenas-Osorio3, Kaden R A Hazzard,1,2 Rice Center for Quantum Materials, Rice University, Houston, Texas Department of Physics and Astronomy, Rice University, Houston, Texas Department of Civil and Environmental Engineering, Rice University, Houston, Texas Department of Mathematics, Rice University, Houston, Texas Counting ground states—minimum energy configurations of a Hamiltonian—plays an important role in science and engineering, from estimating residual entropy in physical systems, to counting solutions of constraint satisfaction problems relevant to engineering applications While quantum algorithms such as adiabatic quantum optimization (AQO) and quantum approximate optimization (QAOA) can minimize Hamiltonians, they are inefficient in counting the minimum energy configurations We modify AQO and QAOA to efficiently count the ground states of classical Hamiltonians Additionally, we extend our solution to cases where the ground states are counted with different weights attached to them As a concrete example, we show how our algorithms can be used to count the weighted fraction of edge covers on networks—which has important applications in determining the reliability of natural and engineered complex systems—with user-specified confidence on the relative error of the weighted fraction We analyze the complexity of our algorithms, via analytical predictions for AQO and numerical calculations for QAOA on a broad class of edge cover problems, and compare to optimal Monte Carlo simulation (OMCS), which is among the best available classical algorithms We also test our algorithms on counting solutions of other problems of interest, such as maxcut, maximal independent set, and exact covers We show that for large problem instances with small weights on the ground states, AQO does not enjoy a quantum speedup over OMCS, but QAOA can potentially achieve a sub-quadratic speedup, when the weighted count of minimum energy configurations is small Our work opens avenues to employ current noisy intermediatescale quantum hardware for solving ground state counting problems on small instances, and can lead to identifying more problem classes with quantum speedups GPA-12 – When will the cancer start? Elucidating the correlations between cancer initiation times and lifetime cancer risks Hamid Teimouri,1 Maria Kochugaeva,2 and Anatoly B Kolomeisky1 Department of Chemistry, Rice University, Houston, Texas, United States Systems Biology Institute, Yale University, West Haven, CT, United States Cancer is a genetic disease that results from accumulation of unfavorable mutations As soon as genetic and epigenetic modifications associated with these mutations become strong enough, the uncontrolled tumor cell growth is initiated, eventually spreading through healthy tissues Clarifying the dynamics of cancer initiation is thus critically important for understanding the molecular mechanisms of tumorigenesis We developed a new theoretical method to evaluate the dynamic processes associated with the cancer initiation It is based on a discrete-state stochastic description of the formation of tumors as a fixation of unfavorable mutations in tissues Using a first-passage analysis the probabilities for 32 the cancer to appear and the times before it happens, which are viewed as fixation probabilities and fixation times, respectively, are explicitly calculated Our model predicts that the slowest cancer initiation dynamics is observed for neutral mutations, while it is fast for both advantageous and, surprisingly, disadvantageous mutations The method is applied for estimating the cancer initiation times from experimentally available lifetime cancer risks for different types of cancer It is found that the higher probability of the cancer to occur does not necessary lead to the fast times of starting the cancer Our theoretical analysis helps to clarify microscopic aspects of cancer initiation processes GPA-13 – Hot-carrier-Mediated Photocatalysis by Al@TiO2 Core-Shell Nanoparticles Shu Tian1, Dayne F Swearer1, Ming Zhang2, Peter Nordlander2 and Naomi J Halas1 Department of Chemistry, 2Department of Physics and Astronomy, 3Department of Electrical and Computer Engineering, Laboratory for Nanophotonics and the Smalley-Curl Institute, Rice University, 6100 Main Street, Houston, Texas 77005, Plasmon-induced hot carriers with excess kinetic energy have been demonstrated to facilitate photocatalytic processes To effectively generate and utilize hot carriers, antenna-reactor heterostructures are developed by combining plasmon nanostructures and catalytic materials with active surface sites for chemical reactions The interface between plasmonic and catalytic materials, as well as their individual morphology, is crucial for efficient charge transfer Here we introduce Al@TiO2 core-shell nanoparticles as a hot-carrier-mediated antenna-reactor for the photoreduction of 4aminophenol During Al@TiO2 synthesis, the native oxide layer of Al nanocrystals which impedes the charge transfer pathway is removed and replaced by a semiconducting TiO2 shell The Al-doped TiO2 interlayer formed at the interface assures close contact and allows almost barrierless charge transfer between Al and TiO2 In such a geometry, the plasmonic Al core generates energetic hot carriers under ultraviolet to visible illumination through both nonradiative plasmon decay and direct excitation of interband transitions The hot carriers subsequently transfer to the TiO2 shell to promote chemical reactions The Al@TiO2 heterostructure, as an antenna-reactor, demonstrates high photocatalytic efficiency and provides a low-cost solution for the future design of plasmon-induced photocatalysts for visible-lightdriven reactions GPA-14 – Understanding Collagen Interactions to Predict the Stability of CollagenMimetic Peptides Douglas R Walker,1 Sarah Hulgan,1 and Jeffrey D Hartgerink1,2 Chemistry Department, Rice University, Houston, TX, US Bioengineering Department, Rice University, Houston, TX, US Collagen has been studied using collagen-mimetic peptides (CMPs) for over twenty years CMPs mimic the structure of collagen and are effective for modeling binding domains and collagen-related diseases Most of these models have utilized homotrimeric triple helices, however, due to the nature of many natural collagens, a representative picture of these systems demands the use of heterotrimers Heterotrimers introduce a problem of competition between various triple helical species, each with comparable thermal stability Thus, new strategies for assessing and designing CMPs are important for understanding and controlling competitive arrangements Researchers have made preliminary efforts to understand the effects of amino acid content on the structural stability of CMPs Our efforts to expand on this include (1) a rigorous study of amino acid propensity and pair-wise interactions and (2) the design of an algorithm to predict CMP triple helix thermal stability To that end, 50 peptides were synthesized to study 33 amino acid pairwise interactions The interactions studied sample hydrophobic, charge-pair, and cation- interactions The deconvoluted substitutions’ and interactions’ stability effects were combined with information from literature to design our algorithm 391 triple helices with published melting temperatures were harvested from the literature to test the accuracy of the algorithm The predicted values matched the published melting temperatures with an R2 of 0.94 33 GPA-15 – Fibronectin’s surface-induced unfolding is restricted by the simultaneous but not sequential introduction of competing serum albumin Lauren Warning,1 Qingfeng Zhang,1 Rashad Baiyasi,2 Christy Landes,1,2 and Stephan Link1,2 Department of Chemistry, Rice University, Houston, TX, USA Department of Electrical Engineering, Rice University, Houston, TX, USA Understanding the protein conformational changes at solid-liquid interfaces is critical for predicting how proteins will impact the performance of in vivo biomaterials Many traditional experimental approaches cannot simultaneously measure the behavior of a single protein in a physiologically complex environment, meaning that effects due to competing protein crowding are often not considered In the current work, we directly measure the unfolding of dye-conjugated fibronectin (Fn) in varying conditions of crowding with human serum albumin (HSA) using single molecule high resolution imaging with photobleaching, a technique that is well suited for monitoring the behavior of single proteins in a complex environment We find that Fn attains a more compact structure in the presence of crowding HSA We also report that HSA does not significantly influence Fn conformation if it is sequentially introduced rather than simultaneously Our findings confirm that Fn conformation is dependent on macromolecular crowding and support earlier work that has suggested that protein crowding induces changes in Fn’s physiological activity GPA-16 – Expansion of an Ultracold Plasma with an Exponential Density Profile MacKenzie Warrens, Grant Gorman,1 and Thomas Killian2 Department of Physics and Astronomy, Rice University, Houston, TX, USA Ultracold neutral plasmas (UNPs) provide a powerful platform for studying a wide range of fundamental plasma processes, including the expansion of a plasma into surrounding vacuum Most previous experiments with UNPs have been performed with plasmas possessing a Gaussian density profile, for which the expansion is well characterized and provides a useful diagnostic of initial electron temperature and three-body recombination in the plasma A defining characteristic of a Gaussian plasma is self-similar expansion, which gives important time scales and length scales While Gaussian plasmas are well understood, other interesting initial profiles have not been explored This poster describes the expansion dynamics observed for UNPs formed by photoionizing a cold atomic gas from a quadrupole magnetic trap, which creates a plasma with an initial exponential, or “cuspy,” density distribution We find that while the cuspy plasma does not self-similarly expand and other expansion details are different, important expansion time scales and length scales can be identified that are similar to the situation for a Gaussian plasma GPA-17 – Highly sensitive photoacoustic multicomponent gas sensor for SF6 decomposition online monitoring Xukun Yin, Yufeng Pan, Lei Dong, and Frank Tittel Department of Electrical and Computer Engineering, Rice University, Houston, Texas, USA A ppb-level photoacoustic multicomponent gas sensor system for sulfur hexafluoride (SF6) decomposition detection was developed by the use of two near-infrared (NIR) diode lasers and an ultraviolet (UV) solid-state laser A telecommunication fiber amplifier module was used to boost up the excitation optical power from the two NIR lasers A dual-channel high-Q photoacoustic cell (PAC) was designed for the simultaneous detection of CO, H2S, and SO2 in SF6 buffer gas by means of a time division multiplexing (TDM) method Feasibility and performance of the multicomponent sensor was evaluated, resulting in minimum detection limits of 435 ppbv, 89 ppbv and 115 ppbv for CO, H2S and SO2 detection at atmospheric pressure The optimal design of the excitation optical sources and the detection module offers a sensitive, small-size and cost-effective SF6 decomposition sensor, which is very practical for online monitoring of an electric power system 34 GPA-18 – Spatiotemporal Single Particle Tracking Using Point Cloud Clustering Jorge Zepeda O1, Logan Bishop2, Chayan Dutta2, Suparna Chatterjee2, Christy F Landes1,2,3 Department of Electrical and Computer Engineering, Rice University, Houston, Texas, USA Department of Chemistry, Rice University, Houston, Texas, USA Department of Chemical and Biomolecular Engineering, Rice University, Houston, Texas, USA Single particle tracking algorithms have two well-known issues: photoblinking and trajectory overlap Traditional methods solve these issues using a priori knowledge of the particle’s motion, introducing bias Data driven approaches fill these knowledge gaps by relying on internal consistency determined by the data itself, thus avoiding bias We present an application of a data driven method, point cloud clustering, to 3D single particle tracking Our novel approach uses 3D particle localizations provided by the Alternating Direction Method of Multipliers to build a point cloud which we condense into particle trajectories Point cloud segmentation predicts which points belong to each trajectory, thereby interpolating through photoblinking events and untangling trajectory overlaps We illustrate the method’s effectiveness on simulated trajectories of varying complexity Future applications include tracking intracellular phenomena which exhibit high degrees of both photoblinking and trajectory overlap GP-B Poster Session GPB-01 – Single Particle Studies on the Degradation of Gold/Silver Alloy Nanoparticles Alexander Al-Zubeidi1, Frederic Kürsten2, Christoph Rehbock2, Stephan Barcikowski2, Stephan Link1,3 Department of Chemistry, Rice University, Houston TX, USA Faculty of Chemistry, Technical Chemistry and Center for Nanointegration Duisburg-Essen (CENIDE), University of Duisburg-Essen, Essen, Germany Department of Computer and Electrical Engineering, Rice University, Houston TX, USA Plasmonic metal nanoparticles have attracted great attention for a broad range of sensing and catalyst applications While gold nanoparticles provide excellent stability in a broad range of conditions, other metal nanoparticles suffer from instability towards oxidation One common approach to prevent nanoparticle oxidation is by coating the particles in protective layers such as oxides However, this surface layer will often change the surface chemistry and passivate the nanoparticle towards other reactions Here, we present single particle studies of gold/silver alloy nanoparticles prepared by laser ablation from alloy foils This ligand free preparation ensures a completely bare and unfunctionalized surface and a homogenous distribution of gold and silver in the alloy particle Through hyperspectral imaging before and after a three day aging period we find a heterogeneous redshift and linewidth broadening for particles that contain 90% silver, indicating oxidation of the silver content, as confirmed by EDX measurements SEM also showed morphological changes associated with oxidation Correlated hyperspectral imaging and EDX revealed that plasmon broadening and red-shift can be directly correlated with silver leaching out of the particle This work presents an easy in-situ method to study nanoparticle degradation through single particle spectroscopy Future work will focus on dynamic studies of bare and aptamer functionalized silver nanoparticle oxidation in electrolyte solutions 35 GPB-02 – Graphene Coated Vanadium Pentoxide: A prospective electrode material of high capacitance for intercalation based brackish water desalination Abhijit Baburaj1, Anand B Puthirath1*, Amit Jain2, Rafel Verduzco2, Devashish Salpekar1, Babu Ganguli1*and Pulickel M Ajayan1* Material Science & Nanoengineering, Rice University, Houston, TX, USA Chemical & Biomolecular Engineering, Rice University, Houston, TX, USA This work introduces the use of graphene-coated vanadium pentoxide (V2O5) as electrodes for capacitive desalination of low molarity saline water While utilizing the honeycomb structure of V2O5 grown on stainless steel (SS) mesh as the electrode, the electrical double layer formation along with ion intercalation is observed during desalination cycles leading to an improvement in the removal of NaCl from the solution The capacitance tests through a 3-electrode setup of V2O5 grown on stainless steel mesh and coated with graphene shows high capacitance values, 500 F/g which is due to the presence of both electrical double-layer capacitance and pseudocapacitance The CDI process shows cell performance of over 50 cycles at 5, 10- and 15mM concentration with a salt removal capacity of12.5 mg/g This new method of utilizing the faradaic and non-faradaic process for desalination pave a way towards more efficient, cost-effective sea water purification systems GPB-03 – Quantitative description of nanorod aggregates in scanning electron microscopy images Rashad Baiyasi1, Miranda J Gallagher2, Qingfeng Zhang2,3, Stephan Link1,2,3, Christy F Landes1,2,3 Department of Electrical and Computer Engineering, Rice University, MS 366, Houston, Texas 77005-1892, USA Department of Chemistry, Rice University, MS 60, Houston, Texas 77005-1892, USA Smalley-Curl Institute, Rice University, Houston, Texas 77005, United States Aggregation is a major concern when working with colloidal suspensions of nanoparticles Despite extensive research into the conditions in which nanoparticle aggregation occurs, little has been reported on the inter-particle structure of the aggregates that form We have developed two methods for quantitatively measuring the physical structure of nanoparticle aggregates: an algorithm for segmenting dense aggregates measured with scanning electron microscopy (SEM) and an order parameter for characterizing the side-by-side structure The segmentation algorithm is an application of the marker-controlled watershed method where the nanoparticle markers are isolated through a series of image-processing steps We have successfully segmented individual nanoparticles in aggregates under conditions with dim boundaries and intensity variation that preclude the use of other methods Segmented SEM images can be used to quickly calculate the side-by-side order of a large number of aggregates We report on the differences in gold nanorod side-by-side order after induced aggregation with bovine serum albumin and salt (NaCl) Future work will see these methods implemented with an open-source, user-friendly interface to provide quantitative image processing tools for researchers to characterize aggregate structure with high throughput GPB-04 – A ReaxFF Investigation of Adhesion Properties at Si/Polymer Interfaces Manav Bhati,1 and Thomas P Senftle1 Department of Chemical and Biomolecular Engineering, Rice University, Houston, TX, USA High capacity lithium-ion battery anodes based on silicon undergo large volume fluctuations during operation that can compromise the structural integrity of the electrode This issue can be mitigated by using flexible polymers to encapsulate the active Si material so that the electrode can accommodate significant volume expansions and contractions Such designs require a stable interface between the polymer and Si that can undergo repeated deformations during battery cycling To help design such interfaces, we have developed a ReaxFF force field to investigate the interfacial adhesion properties of the Si/polymer interfaces at the atomistic scale We consider three C/N/H based polymers in this study that 36 have been shown to improve the battery performance: polyacrylonitrile (PAN), pyrolyzed polyacrylonitrile (PPAN) and polypyrrole (PPy) Molecular dynamics simulations with the newly developed ReaxFF parameters show that single chains of PPy bind more strongly to Si compared to those of PAN or PPAN, which is validated by adsorption energies computed with density functional theory (DFT) This trend reverses when considering the interface between the bulk polymer and Si, where PPy binds least strongly to the surface We show that this reversal is caused by the interaction mechanism of individual polymer chains at the interface, where the strong and parallel binding of the first layer of PPy chains prevent the next layer of chains from accessing the surface The methods and simulation tools presented here prove to be significant resources for gaining insight into atomic-scale understanding of the interfacial phenomena of other Si/polymer composite materials GPB-05 – Towards predictive chromatography: Computationally directed separations for efficient drug design and production Logan D.C Bishop1, Nicholas Moringo1, Anastasiia Misiura1, Christy F Landes1,2 Department of Chemistry, Rice University, Houston, Texas 77251, USA Department of Electrical and Computer Engineering, Rice University, Houston, Texas 77251, USA Chromatographic purification of protein based drugs is a complicated enterprise lacking rigorous theory to predict the outcome of a separation Many theories have been posited to describe the separatory action of chromatography All require empirically derived assumptions that prevent accurate prediction of the final elution profile This gap in predictive power reduces chromatographic column optimization to costly, iterative empirical testing, making the process of designing new drugs inefficient Specifically, current theories fail to consider rare events in the column that lower separation efficiency Uniting single molecule experimental data with the complementary Giddings and Eyring model of chromatography can rectify this gap of knowledge To achieve this union, we construct an extensible Monte Carlo simulation framework that can anticipate mechanisms that lower separation efficiency on a protein-by-protein basis Reconstructing the ensemble chromatographic lineshape from single protein adsorption histories (shown below) identifies undesirable chemical effects and enables pre-emptive adjustments of column chemistry before implementation at the industrial scale Anticipating problematic chemical phenomena via single molecule powered predictive theory points to drug-specific engineered chromatographic columns optimized via machine learning Doing so marries nanoscale empirical insights with the powers of modern computation to simulate macroscale reality GPB-06 – Sinter-Cracking: Initiation, Propagation, and the Stress Field Reid Carazzone,1 Zachary C Cordero,1 Department of Materials Science and NanoEngineering, Rice University, Houston, Texas, the United States of America Sintering is a heat treatment used to consolidate a powder material into a continuous solid body The large shrinkages involved can lead to internal stresses in the sintering material, which in turn can lead to cracking when amplified by stress concentrating features This is particularly problematic for a powder material aggregate possessing a complex design geometry, such as can be produced by binder jet 3D printing We investigate sinter-crack initiation and growth using the discrete element method to simulate the evolution of sintering specimens having traditional fracture mechanics geometries and known stress parameters The method allows a direct look at the stress state in the sintering material, revealing how stress concentrates ahead of a sinter-crack, and that the stress field can be related to that of creepcracking in fully dense materials We investigate sinter-cracking experimentally using binder jet 3D printing and in situ imaging; we find that crack initiation is mitigated or prevented for flaws below a critical size or stress concentration factor The ability to predict sinter-crack behavior can lead to design guidelines for avoiding the problem of cracking during sintering 37 GPB-07 – Scalable Plasmonic Metasurfaces Benjamin Cerjan,1 Benjamin Clark,2 Stephan Link,1,2,4 Naomi J Halas,1,2,3,4 and Mark H Griep5 Department of Electrical and Computer Engineering, Department of Chemistry, Rice University, Houston, Texas, United States Department of Physics and Astronomy, Rice University, Houston, Texas, United States Laboratory for Nanophotonics, Rice University, Houston, Texas, United States Army Research Laboratory, Aberdeen, Maryland, United States Plasmonic metasurfaces have been demonstrated for a wide range of functionalities in a variety of fields From second- and third- harmonic generation to enhanced spectroscopies to photodetectors, plasmonic structures and metasurfaces have provoked profound research interest Central to these research breakthroughs seeing widespread adoption is the ability to produce such structures at scale In this work, we present a potential route forward to achieving large-scale manufacturing of plasmonic metasurfaces Using a combination of colloidal nanoparticle synthesis, electrophoretic deposition, and nanoimprinting we demonstrate the ability to create nanopatterned surfaces over several square inches, with the potential to be scaled further to square feet We believe that this work presents a path forward towards real-world applications for a variety of plasmonic-enhanced metasurfaces GPB-08 – Enhanced reversibility in anode-free Li metal batteries using laser induced silicon oxide layer Weiyin Chen,1 Rodrigo V Salvatierra,1 and James M Tour1,2,3 Department of Chemistry, Rice University, Houston, TX, USA Nanocarbon Center, Rice University, Houston, TX, USA Department of Material Science and Nanoengineering, Rice University, Houston, TX, USA Rechargeable Li metal anode is a key technology for future high energy density batteries Practical issues hindering Li anodes are the formation of Li dendrites and the production of inactive Li pieces during plating and stripping process, which can cause short circuit, thermal runaway and low coulombic efficiency (CE) Here, we study the use of a laser-induced silicon oxide (SiOx) layer derived from a commercial tape (Kapton) to prevent the formation of Li dendrites and improve reversibility of anode-free Li metal batteries In this process, the silicone-based adhesive of the tape is converted by an IR laser to a homogeneous silicon oxide (SiOx) layer deposited directly over the current collector The laser-induced SiOx coating results in superior performance by suppressing the formation of Li dendrites and presenting higher coulombic efficiency (CE) and cycling stability compared to the electrode without coating The aspect ratio of deposited Li can be detected, which uncovers the different mechanism of Li deposition after introducing SiOx layer Compared with other methods of coating, the use of laser to produce electrode coatings is dry, fast and avoids the use of organic solvents and time for drying The improved performance with SiOx coating represents a progression in the search for reliable Li metal cells GPB-09 – Ab initio investigation of Nitrite Reduction to Ammonia at Room Temperature through Aqueous-phase Rhodium Catalysis Prakash Chintakunta,1 Chelsea A Clark,2 Michael Wong2 and Thomas Senftle1,2 Department of Applied Physics, Rice University, Houston, Texas, USA Department of Chemical and Biomolecular Engineering, Rice University, Houston, Texas, USA Nitrogen pollution is an increasing environmental concern as we continue to discharge reactive N-containing species into the environment, mostly as nitrate or nitrite (NO3-/NO2-) This is an unintended consequence of industrial nitrogen fixation processes like Haber-Bosch Transition metal catalysts, such as Pd, are known to be effective for removing NO3-/NO2- from water by reducing it to harmless N2 The mechanism of nitrite reduction is well established on metals like Pt and Pd at low 38 pH, but the chemistry of nitrite reduction at higher pH conditions is not well explored In this work, we elucidate NO 2reduction mechanisms on Pd and Rh catalyst at varying pH conditions Experimentally we found that Pd reduces NO 2- to N2 with very high selectivity at low pH conditions but becomes inactive with an increase in pH Conversely, Rh is inactive at low pH and is active at high pH (and forms NH3 instead of N2) To explain the observed differences in NO2- reduction, we employed density functional theory (DFT) to elucidate reaction mechanisms by calculating reaction free energy changes and associated activation barriers We found that HNO2 readily dissociates on Pd and Rh catalysts, covering the surface with stable NO* species Microkinetic models demonstrate that this NO* species poisons the Rh catalyst surface at low pH, which is a result of rapid HNO2 dissociation As pH increases, the activation barrier for HNO2 dissociation increases, thus relieving the surface poisoning effect These computational predictions were confirmed by in aqua surface-enhanced Raman spectroscopy (SERS) measurements, which demonstrate that NO* is present on the Rh surface only at low pH GPB-10 – Active control of protein dynamics on pH-responsive polymer hydrogels Chayan Dutta1, Jorge Zepeda O2, Sudeshna Chatterjee1, Christy F Landes1,2 Department of Chemistry, Rice University, Houston, Texas 77251, United States Department of Electrical and Computer Engineering, Rice University, Houston, Texas 77251, United States Protein confinement at the porous chromatographic support leads to anomalous confined diffusion affecting the efficiency of molecular separations Molecular-level understanding and control over such complex dynamics are needed for predictive applications Cross-linked hydrogels made of stimuli-responsive polymers provide unique control over their physiochemical properties by spatial and chemical transformation with environmental changes These stimuli-driven transformations generate a dynamic heterogeneity of hydrogels’ physio-chemical properties and are the driving forces behind their underlying surface chemistry Fluorescence correlation spectroscopy combined with Super-resolution Optical Fluctuation Imaging (fcsSOFI) is ideal to understand the complex dynamic behavior of proteins and characterize porous polymer surface Herein, we use fcsSOFI and single particle tracking to understand the dynamics of a model protein lysozyme on the pH-responsive hydrogel surface and inside the hydrogel pores Single protein tracking analysis reveals the dynamic reversibility of the hydrogel polymer in response to the pH change of the environment Chemical heterogeneity of the surface and geometrical confinement dictates the dynamic hoping behavior of proteins at the complex nanogel surfaces The single-molecule picture of these complex processes and active control of protein dynamics will inspire better bottomup design strategies with other stimuli-responsive polymers for various applications including, but not limited to, separation science and biomedical sciences GPB-11 – Polymer Pen Lithography as a New Strategy for Nanoparticle Fabrication Niklas Gross1, Stephan Link1 Department of Chemistry, Rice University, Houston, Texas, United States Nanoparticles offer many potential applications due to their unique properties, but this is hindered by the need for precise control of their size and morphology Nanofabrication strategies, such as electron beam lithography or dip-pen nanolithography, have shown ability to comply with these requirements However, these strategies often come with high expenses while also failing to provide a high throughput Other strategies, like micro-contact printing or photolithography, can deliver high throughput, but lack the necessary flexibility and precision A new alternative to these techniques is Polymer Pen lithography (PPL) PPL is a molecular printing method, in which molecules are directly transferred from elastomeric, pyramidal-shaped tips onto to a substrate with sub-100nm resolution The tips are sharp, robust and can be used with a variety of inks, ranging from small molecules to polymers and biomolecules PPL uses arrays of up to 2.80 million tips, which ensures high throughput in a single printing process The usage of piezo stages enables high control of the tip positions and allows for precise material deposition PPL can be conducted with a single instrument that is easy to operate and does not need further equipment or materials Therefore, PPL has the potential to provide a fast and affordable way for the fabrication of complex nanoparticles in the future We will show our recent results on fabricating gold nano discs using PPL 39 GPB-12 – Covalent Capture of the Collagen Triple Helix Sarah A H Hulgan,1 I-Che Li,1 Douglas R Walker,1 Richard W Farndale2, Jeffrey D Hartgerink,1 and Abhishek Jalan3 Department of Chemistry, Rice University, Houston, TX, USA Department of Biochemistry, University of Cambridge, Cambridge, UK Department of Biochemistry, University of Bayreuth, Bayreuth, Germany Collagen mimetic peptides (CMPs) are used to study the structure and function of natural collagens However, issues involving folding equilibria—slow folding and low trimer concentrations—are particularly problematic for applications involving low peptide concentrations Previous studies have shown that pairwise interactions between lysine and aspartate or glutamate can be used in CMPs to stabilize the desired composition and register of the triple helix After selective formation of the desired heterotrimer, the assembly can be covalently captured using 1-ethyl-3-(3dimethylaminopropyl)carbodiimide (EDC) and 1-hydroxybenzotriazole (HoBt) to form amide bonds between the amine and carboxylate side chains Herein we have utilized an AAB heterotrimer to demonstrate both lysine-aspartate and lysine-glutamate bond formation The resulting covalently captured system is shown to address the CMP issues involving folding equilibria Size-exclusion chromatography shows the triple helix can be isolated, removing all monomer from the system Circular dichroism thermal refolding experiments show nearly immediate recovery of triple helical structure after covalent capture Comparing side chain length, glutamate shows amide bond formation more rapidly compared to aspartate and does not lead to distort the secondary structure This covalent capture of the collagen triple helix will be useful in applications involving CMPs For instance, a covalent capture region could be attached to a region of interest on a CMP After covalent bond formation, the CMP trimer could be purified and used in applications such as activation or inhibition of collagen-binding receptors or for use in biomaterial development GPB-13 – ALD-modified LiNi0.33Mn0.33Co0.33O2 (NMC) paired with Macro-Porous Silicon for Li-ion Batteries: An investigation on Li trapping, Resistance rise and cycle-life performance Anulekha K Haridas,1 Quan Anh Nguyen, Farren Botao Song,1 Rachel Blaser, Sibani Lisa Biswal.1 Department of Chemical and Biomolecular Engineering, Rice University, Houston, TX, 77005, USA Ford Motor Company, 2101Village Road, MD 3179, Dearborn, MI 4821, USA Li-ion battery (LIB) electrode materials like Silicon anode and NMC cathode have gained tremendous research interest due to the high energy density, which is one of the significant properties essential for energy applications However, the unstable electrochemical performance Si anode & NMC cathode has created hindrance to the practical utility of these materials in LIB applications Our earlier research reported the half-cell performance of micron-sized porous Si/polyvinyl pyrrolidone (pSi) composite anode design with improved cycle life and stability using a capacity-controlled charging strategy The hydrogen fluoride mediated capacity fading of NMC cathodes in LIPF based electrolyte is a well-known phenomenon that is attributed to the gradual disintegration NMC structure leading to retarded electrochemical performance Herein, we report a full-cell design using a pSi anode and alumina coated NMC cathode that provide cycle stability by means of capacity-limited charging The proposed Si–NMC full-cell design with alumina passivation on cathode has exhibited a stable capacity of 1000 mAh/g, with 1.2 times higher energy density than the Si-NMC full-cell without cathode passivation The role of alumina coating on the altered half-cell electrode charging mechanisms and the electrochemical full-cell reactions with Si anode were investigated systematically using various structural and chemical analysis The alumina passivated Si-NMC full-cell designed in this study elucidated an interesting electrochemical behavior of Li-trapping and rapid rise in cell voltage, which shed light to the factors that need to be considered in the efficient utilization of SiNMC battery for high energy applications 40 GPB-14 – Photoassociation of Fermionic 87Sr Near the 5s5p(1P1) Asymptote J C Hill,1,2,3 T C Killian1,2,3 Applied Physics Graduate Program, Rice University, Houston, Texas, USA Department of Physics and Astronomy, Rice University, Houston, Texas, USA Rice Center for Quantum Materials, Rice University, Houston, Texas, USA The fermionic isotope of strontium, 87Sr, is of interest for the development of optical frequency standards and the study of quantum many-body phenomena In many of these experiments, 87Sr is confined in an optical lattice Detecting the presence of doubly occupied lattice sites is a valuable tool for studies of atomic gases in optical lattices, and this is typically done with photoassociation, in which two gound-state atoms in a scattering state are photo-excited to a molecular state No resonance frequencies have been reported for transitions to molecular states of any excited electronic potential for 87Sr Here we present results for photoassociation of 87Sr atoms via the 1S0 - 1P1 transition at 461nm (Γ=(2π∗30.5)s−1), and plans to measure optical lengths for select photoassociation spectra GPB-15 – Quantitative comparison of adaptive sampling algorithms for protein dynamics and scalable execution with ExTASY Eugen Hruska1,2 and Cecilia Clementi2,3 Department of Physics, Rice University, Houston, TX, USA Center for Theoretical Biological Physics, Rice University, Houston, TX, USA Department of Chemistry, Rice University, Houston, TX, USA Computer simulations of many biological processes are still out of reach despite parallelization, HighPerformance Computers (HPC) systems and speed improvements with GPUs In many cases "brute force" MD simulations are performed, but a more efficient sampling of the biological processes could increase the reachable biological timescales Adaptive sampling methods prioritize the sampling of different parts of the protein process according to different algorithms Here the quantitative comparison of different adaptive sampling algorithms is shown as well their scaling and the upper limit for the speed up with adaptive sampling The user-friendly execution of adaptive sampling with the ExTASY framework is demonstrated on three proteins with the accurate recovery of the protein dynamics GPB-16 – Produced Water Treatment: Selective Electrosorption of Scale-forming Ions Amit Jain,1,2 and Rafael Verduzco1,2,3 Department of Chemical and Biomolecular Engineering, Rice University, Houston, TX USA NSF Nanosystems Engineering Research Center Nanotechnology-Enabled Water Treatment, Rice University, Houston, TX, USA Material Science and Nanoengineering, Rice University, Houston, TX, USA Water produced from oil and gas exploration activities is rich in divalent cations (Ca2+, Ba2+, Sr2+) and anions (SO42-) Reuse of this water causes scale formation throughout the exploration network, which affects the operation and requires maintenance and sometimes leads to temporary or permanent operation shutdown Current technologies used for removal of these ions require a huge amount of chemicals, produce sludge or sometimes not very effective In my work, I am developing an electrochemical ion separation technology to effectively and selectively remove those ions by using electrical energy, activated carbon powder and charged polymers Activated carbon powder is first cast into thin sheets followed by surface modification with the sulfonated polymer layers Such sheets are placed opposite to each other leaving a gap in between for contaminated water to flow A DC voltage is applied across the pair of modified carbon sheets and target ions are selectively transported through the polymer layers and into the pores of the activated carbon, producing divalent ion deficient stream Once the sheets are saturated with the ions, the applied voltage is removed and a 41 waste stream concentrated in divalent ions is produced Hence this system is operated to selectively remove target ions by just using electrical energy in a cost effective and environmentally friendly manner GPB-17 – Detection of Oligomeric Amyloid Aggregates in Real-Time Using Metal Complexes Bo Jiang,1 Amir Aliyan,1 Nathan P Cook,1 Andrea Augustine,1 Ghibom Bhak,2 Rodrigo Maldonado,1 Ashleigh D Smith McWilliams,1 Erick Flores,3 Nicolas G Mendez Dinamarca,4 Fernando Godoy,3 Javier Montenegro,2 Ines Moreno-Gonzalez,4 Angel A Martí1, Department of Chemistry, Rice University, Houston, Texas 77005, United States Departamento de Química de los Materiales, Facultad de Química y Biología, Universidad de Santiago de Chile, Av Libertador B O´Higgins, 3363, Santiago Chile Centro Singular de Investigación en Qmica Biolóxica e Materiais Moleculares (CIQUS), Departamento de Química Orgánica, Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Mitchell Center for Alzheimer’s disease and Related Brain Disorders, Department of Neurology, The University of Texas Health and Science Center, Houston, TX 77030 The formation of oligomeric soluble aggregates is related to the toxicity of amyloid peptides and proteins which play an important role in Alzheimer’s disease Here we report the use of a pyrazinephenanthroline metal complex ([Ru(bpy)2(dpqp)]2+) to track the formation of amyloid oligomers in real-time using photoluminescence anisotropy Our assays show that amyloid-β (Aβ) forms oligomers immediately after the assay is started reaching a steady state at ca 48h Other methods such as SDS-PAGE, DLS and TEM were used to monitor and confirm the formation of oligomers The probe also showed to be effective to monitoring the formation of -synuclein oligomers in real-time GPB – Encapsulated mesenchymal stem cells delivered to the heart reduce the effects of acute myocardial infarction in a rat model Samira Aghlara-Fotovat1, Aarthi Pugazenthi2, Maria Ruocco1, Ravi Kiran Ghanta2, Omid Veiseh1 Bioengineering, Rice University, Houston, Texas, USA Cardiothoracic Surgery, Baylor College of Medicine, Houston, Texas, USA Every year 790,000 Americans suffer from Myocardial infarction (MI)1 Despite high incidence, available treatment methods often leave residual myocardial scarring which can frequently lead to ischemic heart failure – the third most common cause of death2 Herein we present a therapy that targets regeneration of cardiac muscle post-MI by delivering paracrine factors such as VEGF, HGF, and IGF-1 released by mesenchymal stem cells (MSCs) These factors have been shown to enhance cardiac function due to their ability to promote angiogenesis and reduce apoptosis in vivo Current studies that use MSCs for restoration of cardiac function show great regenerative potential but have a limited duration of therapy due to the host immune response eliminating administered cells In this study, we used an immunomodulatory alginate polymer to encapsulate MSCs that have been transduced to express Firefly luciferase, a bioluminescent reporter We then surgically implanted the capsules in the pericardial sac of healthy Sprague Dawley rats and used small animal IVIS imaging to show localization of our therapy to the heart and sustained viability of cells over time The results show that even after two weeks, the encapsulated cells remain viable and continue to respond to luciferin delivered through intraperitoneal injection The success of our delivery platform eliminates the need for re-dosing and greatly enhances the ability of the paracrine factors to act locally on the damaged myocardial tissue long term Future work will include the application of our therapeutic in an infarct model in order to show reduction in scar tissue via histology References E.J Benjamin, M.J Blaha, S.E Chiuve, M Cushman, S.R Das, R Deo, et al Heart Disease and Stroke Statistics American Heart Association 135e1-e458 (2017) Jung, D W & Williams, D R Reawakening atlas: chemical approaches to repair or replace dysfunctional musculature ACS Chem Biol 7, 1773–1790 (2012) 42 Please Note: To encourage open communication, each participant to the SCI Colloquium agrees that any information presented at the Colloquium, whether in a formal talk, poster session, or discussion, is a private communication from the individual making the contribution and is presented with the restriction that such information is not for public use The recording by any means, the photography of slide or poster material, and printed reference to SCI Colloquium papers and discussion is prohibited 43 ... transition from NCCDW state to commensurate CDW (CCDW) at 180K We experimentally show that the optical nonlinearity of 1T-TaS2 happens at low intensity at room temperature Both reflection and transmission... plasma GPA-17 – Highly sensitive photoacoustic multicomponent gas sensor for SF6 decomposition online monitoring Xukun Yin, Yufeng Pan, Lei Dong, and Frank Tittel Department of Electrical and... sensitive, small-size and cost-effective SF6 decomposition sensor, which is very practical for online monitoring of an electric power system 34 GPA-18 – Spatiotemporal Single Particle Tracking